[(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate

C41H61F3N5O9P — CID 170088556

IUPAC[(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate
SMILESC#C[C@@]1(c2ccc3c(C)ncnn23)O[C@H](COP(=O)(O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OCc2cnc(C(F)(F)F)nc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C41H61F3N5O9P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-54-27-33(55-26-32-24-45-39(46-25-32)41(42,43)44)28-56-59(52,53)57-29-35-37(50)38(51)40(5-2,58-35)36-22-21-34-31(3)47-30-48-49(34)36/h2,21-22,24-25,30,33,35,37-38,50-51H,4,6-20,23,26-29H2,1,3H3,(H,52,53)/t33-,35-,37-,38-,40+/m1/s1
InChIKeyWGSZNCDXNLWZTQ-RTZKIGCUSA-N
MW855.93 g/mol
LogP7.79
Rot. Bonds29

About [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate

[(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate (PubChem CID 170088556) has the molecular formula C41H61F3N5O9P and a molecular weight of 855.93 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate
PubChem CID170088556
Molecular FormulaC41H61F3N5O9P
Molecular Weight855.93 g/mol
Exact Mass855.42
IUPAC Name[(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate
SMILESC#C[C@@]1(c2ccc3c(C)ncnn23)O[C@H](COP(=O)(O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OCc2cnc(C(F)(F)F)nc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C41H61F3N5O9P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-54-27-33(55-26-32-24-45-39(46-25-32)41(42,43)44)28-56-59(52,53)57-29-35-37(50)38(51)40(5-2,58-35)36-22-21-34-31(3)47-30-48-49(34)36/h2,21-22,24-25,30,33,35,37-38,50-51H,4,6-20,23,26-29H2,1,3H3,(H,52,53)/t33-,35-,37-,38-,40+/m1/s1
InChIKeyWGSZNCDXNLWZTQ-RTZKIGCUSA-N
XLogP7.79
TPSA179.88 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500855.93
LogP ≤ 57.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate (CID 170088556) is [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate is C#C[C@@]1(c2ccc3c(C)ncnn23)O[C@H](COP(=O)(O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OCc2cnc(C(F)(F)F)nc2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate?
The InChIKey is WGSZNCDXNLWZTQ-RTZKIGCUSA-N. The full InChI is InChI=1S/C41H61F3N5O9P/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-54-27-33(55-26-32-24-45-39(46-25-32)41(42,43)44)28-56-59(52,53)57-29-35-37(50)38(51)40(5-2,58-35)36-22-21-34-31(3)47-30-48-49(34)36/h2,21-22,24-25,30,33,35,37-38,50-51H,4,6-20,23,26-29H2,1,3H3,(H,52,53)/t33-,35-,37-,38-,40+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate?
[(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate has a molecular weight of 855.93 g/mol, XLogP of 7.79, 29 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5-ethynyl-3,4-dihydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl [(2R)-3-octadecoxy-2-[[2-(trifluoromethyl)pyrimidin-5-yl]methoxy]propyl] hydrogen phosphate is sourced from PubChem (CID 170088556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).